CID 177418744

C50H50N2O2 — CID 177418744

IUPAC—
SMILESC=C(CCC(=C)c1cc(-c2ccccc2)c([N]OC(C)(C)C)c(-c2ccccc2)c1)c1cc(-c2ccccc2)c([N]OC(C)(C)C)c(-c2ccccc2)c1
InChIInChI=1S/C50H50N2O2/c1-35(41-31-43(37-21-13-9-14-22-37)47(51-53-49(3,4)5)44(32-41)38-23-15-10-16-24-38)29-30-36(2)42-33-45(39-25-17-11-18-26-39)48(52-54-50(6,7)8)46(34-42)40-27-19-12-20-28-40/h9-28,31-34H,1-2,29-30H2,3-8H3
InChIKeyPPQZIBHZLGACPS-UHFFFAOYSA-N
MW710.96 g/mol
LogP13.79
Rot. Bonds13

About CID 177418744

CID 177418744 (PubChem CID 177418744) has the molecular formula C50H50N2O2 and a molecular weight of 710.96 g/mol.

Molecular Properties

Compound NameCID 177418744
PubChem CID177418744
Molecular FormulaC50H50N2O2
Molecular Weight710.96 g/mol
Exact Mass710.39
IUPAC Name—
SMILESC=C(CCC(=C)c1cc(-c2ccccc2)c([N]OC(C)(C)C)c(-c2ccccc2)c1)c1cc(-c2ccccc2)c([N]OC(C)(C)C)c(-c2ccccc2)c1
InChIInChI=1S/C50H50N2O2/c1-35(41-31-43(37-21-13-9-14-22-37)47(51-53-49(3,4)5)44(32-41)38-23-15-10-16-24-38)29-30-36(2)42-33-45(39-25-17-11-18-26-39)48(52-54-50(6,7)8)46(34-42)40-27-19-12-20-28-40/h9-28,31-34H,1-2,29-30H2,3-8H3
InChIKeyPPQZIBHZLGACPS-UHFFFAOYSA-N
XLogP13.79
TPSA46.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.96
LogP ≤ 513.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 177418744?
The IUPAC name of CID 177418744 (CID 177418744) is not available.
What is the SMILES notation for CID 177418744?
The canonical SMILES for CID 177418744 is C=C(CCC(=C)c1cc(-c2ccccc2)c([N]OC(C)(C)C)c(-c2ccccc2)c1)c1cc(-c2ccccc2)c([N]OC(C)(C)C)c(-c2ccccc2)c1.
What is the InChIKey of CID 177418744?
The InChIKey is PPQZIBHZLGACPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H50N2O2/c1-35(41-31-43(37-21-13-9-14-22-37)47(51-53-49(3,4)5)44(32-41)38-23-15-10-16-24-38)29-30-36(2)42-33-45(39-25-17-11-18-26-39)48(52-54-50(6,7)8)46(34-42)40-27-19-12-20-28-40/h9-28,31-34H,1-2,29-30H2,3-8H3.
What are the key properties of CID 177418744?
CID 177418744 has a molecular weight of 710.96 g/mol, XLogP of 13.79, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177418744 is sourced from PubChem (CID 177418744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).